Molecule

ID:47387

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂N₃O
Molecular Mass
250.12502
Exact Mass
249.04356741
Charge
0
InChI
InChI=1S/C9H12ClN3O.ClH/c10-8-5-9(13-6-12-8)14-7-1-3-11-4-2-7;/h5-7,11H,1-4H2;1H
InChIKey
AKQNJTIGJXTHJG-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)OC1CCNCC1.Cl
Isomeric Smiles
c1(ncnc(c1)Cl)OC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.252897
LogD (pH = 7.4)
-1.408503
Log P
0.95450175
Molar Refractivity
55.5215
Polarizability
21.19946
Polar Surface Area
47.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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